(1-Hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl) 2-methylprop-2-enoate

Details

• Internal ID: 156a46cf-992a-4551-a830-66411715d234
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl) 2-methylprop-2-enoate
• InChI: InChI=1S/C19H22O6/c1-10(2)16(20)24-14-9-18(5)6-7-19(22,25-18)11(3)8-13-15(14)12(4)17(21)23-13/h6-8,13-15,22H,1,4,9H2,2-3,5H3
• InChI Key: RLZCMPYLILLRSS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₆
• Molecular Weight: 346.40 g/mol
• Exact Mass: 346.14163842 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.96
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9672	96.72%
Caco-2	+	0.5635	56.35%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6294	62.94%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8917	89.17%
OATP1B3 inhibitior	+	0.8460	84.60%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8455	84.55%
P-glycoprotein inhibitior	-	0.6340	63.40%
P-glycoprotein substrate	-	0.6252	62.52%
CYP3A4 substrate	+	0.6731	67.31%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8650	86.50%
CYP3A4 inhibition	-	0.7126	71.26%
CYP2C9 inhibition	-	0.8746	87.46%
CYP2C19 inhibition	-	0.8954	89.54%
CYP2D6 inhibition	-	0.9532	95.32%
CYP1A2 inhibition	-	0.7984	79.84%
CYP2C8 inhibition	-	0.6828	68.28%
CYP inhibitory promiscuity	-	0.8903	89.03%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8943	89.43%
Carcinogenicity (trinary)	Danger	0.4032	40.32%
Eye corrosion	-	0.9598	95.98%
Eye irritation	-	0.7950	79.50%
Skin irritation	-	0.6103	61.03%
Skin corrosion	-	0.8877	88.77%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4063	40.63%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.6284	62.84%
skin sensitisation	-	0.6524	65.24%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.8270	82.70%
Acute Oral Toxicity (c)	II	0.4178	41.78%
Estrogen receptor binding	+	0.6919	69.19%
Androgen receptor binding	+	0.5197	51.97%
Thyroid receptor binding	+	0.6979	69.79%
Glucocorticoid receptor binding	+	0.5937	59.37%
Aromatase binding	-	0.5332	53.32%
PPAR gamma	+	0.7137	71.37%
Honey bee toxicity	-	0.6974	69.74%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9458	94.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.47%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.71%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.86%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.49%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.34%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	89.84%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.88%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.78%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.12%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.92%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.33%	95.50%
CHEMBL2996	Q05655	Protein kinase C delta	82.66%	97.79%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.47%	85.30%

Plants that contains it

• Calanticaria greggii

Cross-Links

• PubChem: 162852739
• LOTUS: LTS0272094
• wikiData: Q105240623